2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one

C17H24N4O2S — CID 90541236

IUPAC2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)Cc3cccs3)C2)nn(C)c1=O
InChIInChI=1S/C17H24N4O2S/c1-12(2)21-16(18-19(3)17(21)23)13-6-4-8-20(11-13)15(22)10-14-7-5-9-24-14/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3
InChIKeyJNMYFGWTUJAQCF-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.17
Rot. Bonds4

About 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one

2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 90541236) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID90541236
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)Cc3cccs3)C2)nn(C)c1=O
InChIInChI=1S/C17H24N4O2S/c1-12(2)21-16(18-19(3)17(21)23)13-6-4-8-20(11-13)15(22)10-14-7-5-9-24-14/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3
InChIKeyJNMYFGWTUJAQCF-UHFFFAOYSA-N
XLogP2.17
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 90541236) is 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)Cc3cccs3)C2)nn(C)c1=O.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is JNMYFGWTUJAQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-12(2)21-16(18-19(3)17(21)23)13-6-4-8-20(11-13)15(22)10-14-7-5-9-24-14/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3.
What are the key properties of 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 348.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90541236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).